Volume 8, Issue 4, October 2014, Pages 1447–1454
Hayat Anouar1, Elhassan Anouar2, Abderrahim El Hourch3, and Kacem El Kacemi4
1 Laboratory of analytical chemistry, Faculty of science, Rabat - Agdal, Mohamed V University Rabat, Morocco
2 Atta-ur-Rahman Institute for Natural Product Discovery, Universiti Teknologi MARA, Puncak Alam Campus, 42300 Bandar Puncak Alam, Selangor D. E, Malaysia
3 Chimistry analytic Laboratory, Faculty of Sciences, Mohamed V University, Agdal-Rabat, Morocco
4 Chimistry analytic Laboratory, Faculty of Sciences, Mohamed V University, Agdal-Rabat, Morocco
Original language: English
Copyright © 2014 ISSR Journals. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Azo dyes constitute the largest family of synthetic dyes. They are widely used in the textile, dye stuff and pharmaceutical industries. The uncontrolled and undesirable discharge of the azo dyes into the environment may represent a serious ecological problems and health effects. The oxidation of azo dyes (e.g., Photo-oxidation, Oxidation by ozone) leads to its degradation. To determine the reactivity and the active sites of azo dye reactive Orange 16 (RO16) , we calculated its electronic and optical properties by using DFT and TD-DFT methods at B3LYP/6-311+G(,p) level in solvent (IEF-PCM model). The results showed that RO16 is polar and high soluble compounds in water. The Fukui indices showed that the N11 is the favoured site of nucleophilic attack (e.g, ozone). A good correlation was obtained between the predicted and experimental absorption bands of RO16 (R2=97%).
Author Keywords: Reactive Orange 16, DFT, TD-DFT, UV/vis, PCM.
Hayat Anouar1, Elhassan Anouar2, Abderrahim El Hourch3, and Kacem El Kacemi4
1 Laboratory of analytical chemistry, Faculty of science, Rabat - Agdal, Mohamed V University Rabat, Morocco
2 Atta-ur-Rahman Institute for Natural Product Discovery, Universiti Teknologi MARA, Puncak Alam Campus, 42300 Bandar Puncak Alam, Selangor D. E, Malaysia
3 Chimistry analytic Laboratory, Faculty of Sciences, Mohamed V University, Agdal-Rabat, Morocco
4 Chimistry analytic Laboratory, Faculty of Sciences, Mohamed V University, Agdal-Rabat, Morocco
Original language: English
Copyright © 2014 ISSR Journals. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Abstract
Azo dyes constitute the largest family of synthetic dyes. They are widely used in the textile, dye stuff and pharmaceutical industries. The uncontrolled and undesirable discharge of the azo dyes into the environment may represent a serious ecological problems and health effects. The oxidation of azo dyes (e.g., Photo-oxidation, Oxidation by ozone) leads to its degradation. To determine the reactivity and the active sites of azo dye reactive Orange 16 (RO16) , we calculated its electronic and optical properties by using DFT and TD-DFT methods at B3LYP/6-311+G(,p) level in solvent (IEF-PCM model). The results showed that RO16 is polar and high soluble compounds in water. The Fukui indices showed that the N11 is the favoured site of nucleophilic attack (e.g, ozone). A good correlation was obtained between the predicted and experimental absorption bands of RO16 (R2=97%).
Author Keywords: Reactive Orange 16, DFT, TD-DFT, UV/vis, PCM.
How to Cite this Article
Hayat Anouar, Elhassan Anouar, Abderrahim El Hourch, and Kacem El Kacemi, “Electronic and Optical Properties of Reactive Orange 16 azo dye,” International Journal of Innovation and Applied Studies, vol. 8, no. 4, pp. 1447–1454, October 2014.
